1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione

C16H24N5O4+ — CID 78210865

IUPAC1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C(C)[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O4/c1-10(11(2)22)21-12(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(4)16(24)18(14)3/h10,13H,5-9H2,1-4H3/q+1
InChIKeySIQWGYCLPGRVJA-UHFFFAOYSA-N
MW350.40 g/mol
LogP-0.99
Rot. Bonds4

About 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 78210865) has the molecular formula C16H24N5O4+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
PubChem CID78210865
Molecular FormulaC16H24N5O4+
Molecular Weight350.40 g/mol
Exact Mass350.18
IUPAC Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C(C)[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N5O4/c1-10(11(2)22)21-12(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(4)16(24)18(14)3/h10,13H,5-9H2,1-4H3/q+1
InChIKeySIQWGYCLPGRVJA-UHFFFAOYSA-N
XLogP-0.99
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

8-(1,1-Difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione
CID 134849760
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
2-[4-[7-(2-Ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 73327412
3,7,9-Trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
3,4,7,9-Tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329037

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (CID 78210865) is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is CC(=O)C(C)[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is SIQWGYCLPGRVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O4/c1-10(11(2)22)21-12(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(4)16(24)18(14)3/h10,13H,5-9H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 350.40 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78210865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).